Molecule

ID:51244

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁NO₄
Molecular Mass
197.18794
Exact Mass
197.06880784
Charge
0
InChI
InChI=1S/C9H11NO4/c1-13-5-3-6(9(12)14-2)8(11)7(10)4-5/h3-4,11H,10H2,1-2H3
InChIKey
NTVKQJJOZHOPBI-UHFFFAOYSA-N
Canonic Smiles
COc1cc(N)c(c(c1)C(=O)OC)O
Isomeric Smiles
c1(c(c(cc(c1)OC)N)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
10.960917
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.335927
LogD (pH = 7.4)
1.3364335
Log P
1.3365602
Molar Refractivity
51.2278
Polarizability
19.081652
Polar Surface Area
81.78
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation